Molecular Dynamics Study of N-Dodecyl-N, N-Dimethyl-3-Ammonio-1-Propanesulfonate Mono-Layer Adsorbed at the Air/Water Interface. Issue 8 (2nd August 2016)

• Record Type: Journal Article
• Authors: Qu, Guangmiao; Xue, Chunlong; Han, Ying; Liang, Shuang; Cheng, Jiecheng; Ding, Wei
• Is Part Of: Journal of dispersion science and technology. Volume 37:Issue 8(2016)
• Page Start: 1067
• Page End: 1075
• Publication Date: 2016-08-02
• Subjects: Aggregation -- molecular dynamics -- mono-layer -- N-dodecyl-N -- N-dimethyl-3-ammonio-1-propanesulfonate; Emulsions -- Periodicals; Suspensions (Chemistry) -- Periodicals; Emulsions; Suspensions; 541.34
• DOI: 10.1080/01932691.2015.1080612
• Languages: English
• ISSNs: 0193-2691

Abstract

Abstract : Molecular dynamics (MD) simulation has been carried out to investigate the properties of a mono-layer of N -dodecyl- N, N -dimethyl-3-ammonio-1-propanesulfonate (SB12-3) adsorbed at the air/water interface. The simulation results show that SB12-3 can form a closely packed mono-layer at the air/water interface, the anionic sulfonic groups of the hydrophilic head group have stronger interactions with the water molecules by comparison with the cationic quaternary nitrogen of the hydrophilic head group, and water molecules can gather more easily and aggregate around the sulfonic groups. With the addition of the Ca 2+ ions, the number of hydrogen bonds between the SB12-3 surfactant molecules and water molecules remains almost unchanged, which may explain the salt resistance behavior for SB12-3 especially for di-valent ions. The hydrophobic tail in SB12-3 is more ordered in the beginning of the chain. GRAPHICAL ABSTRACT: